Compound 1543
Identifiers
- Canonical SMILES:
CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccc2ncccc2c1
- IUPAC name:
(2S)-2-[(3S,5R)-5-methyl-3-(2-methylpropyl)-2-oxo-4-(2-quinolin-6-ylacetyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
- InChi:
InChI=1S/C34H38N4O3/c1-22(2)17-31-34(41)37(30(33(35)40)20-24-10-12-26-7-4-5-8-27(26)18-24)16-14-23(3)38(31)32(39)21-25-11-13-29-28(19-25)9-6-15-36-29/h4-13,15,18-19,22-23,30-31H,14,16-17,20-21H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
- InChiKey:
MRALGEXHJHNARS-VBDKILDKSA-N
External links
![]() 10030465 |
![]() CHEMBL148363 |
![]() 8206036 |
External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
LFA / ICAM | 6.96 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 550.29 g/mol | |||
HBA | 7 | |||
HBD | 2 | |||
HBA + HBD | 9 | |||
AlogP | 4.54 | |||
TPSA | 96.60 | |||
RB | 8 |
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources | Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|---|
1 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.7661 | (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide | DB04724 | |
0.7273 | PPI-1019 | DB05832 | |
0.7207 | [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE | DB08422 | |
0.6869 | 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE | DB07749 | |
0.6850 | Gramicidin D | DB00027 | |
0.6719 | LTX-315 | DB12748 | |
0.6667 | Difelikefalin | DB11938 | |
0.6642 | Murepavadin | DB14777 | |
0.6604 | N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide | DB08187 | |
0.6555 | Polymyxin B | DB00781 | |
0.6509 | beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide | DB07083 | |
0.6486 | D-phenylalanyl-N-benzyl-L-prolinamide | DB07143 | |
0.6454 | (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione | DB04520 | |
0.6454 | Anamorelin | DB06645 | |
0.6423 | LY-517717 | DB05713 |